(2R,3S,5R)-5-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol

C17H21Cl2N3O3 — CID 101029688

IUPAC(2R,3S,5R)-5-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2c(NC3CCCC3)nc3cc(Cl)c(Cl)cc32)C[C@@H]1O
InChIInChI=1S/C17H21Cl2N3O3/c18-10-5-12-13(6-11(10)19)22(16-7-14(24)15(8-23)25-16)17(21-12)20-9-3-1-2-4-9/h5-6,9,14-16,23-24H,1-4,7-8H2,(H,20,21)/t14-,15+,16+/m0/s1
InChIKeyQGUMQDDEMZRRBQ-ARFHVFGLSA-N
MW386.28 g/mol
LogP3.34
Rot. Bonds4

About (2R,3S,5R)-5-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5R)-5-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 101029688) has the molecular formula C17H21Cl2N3O3 and a molecular weight of 386.28 g/mol. Its IUPAC name is (2R,3S,5R)-5-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID101029688
Molecular FormulaC17H21Cl2N3O3
Molecular Weight386.28 g/mol
Exact Mass385.10
IUPAC Name(2R,3S,5R)-5-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2c(NC3CCCC3)nc3cc(Cl)c(Cl)cc32)C[C@@H]1O
InChIInChI=1S/C17H21Cl2N3O3/c18-10-5-12-13(6-11(10)19)22(16-7-14(24)15(8-23)25-16)17(21-12)20-9-3-1-2-4-9/h5-6,9,14-16,23-24H,1-4,7-8H2,(H,20,21)/t14-,15+,16+/m0/s1
InChIKeyQGUMQDDEMZRRBQ-ARFHVFGLSA-N
XLogP3.34
TPSA79.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54173322
(1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 57177117
trans-(1S,2S)-2-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]cyclohexan-1-ol
CID 70144086
(1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 56623294
(2S,3S,4S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 126539965
(2S,3S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 57068586
(3R,4S,5R)-2-[6,7-dichloro-2-(cyclopropylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875427
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;methanol
CID 57413687
(2S,3R,5R)-5-(2,8-dichloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 87921447
(1R,2S,4R)-4-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]cyclohexane-1,2-diol
CID 70145486
2-(cyclopentylamino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 175676712
(2R,3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)benzo[f]benzimidazol-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 513640

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 101029688) is (2R,3S,5R)-5-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol is OC[C@H]1O[C@@H](n2c(NC3CCCC3)nc3cc(Cl)c(Cl)cc32)C[C@@H]1O.
What is the InChIKey of (2R,3S,5R)-5-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is QGUMQDDEMZRRBQ-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H21Cl2N3O3/c18-10-5-12-13(6-11(10)19)22(16-7-14(24)15(8-23)25-16)17(21-12)20-9-3-1-2-4-9/h5-6,9,14-16,23-24H,1-4,7-8H2,(H,20,21)/t14-,15+,16+/m0/s1.
What are the key properties of (2R,3S,5R)-5-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 386.28 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 101029688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).